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Bromine in PDB 7ndp: X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.

Protein crystallography data

The structure of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856., PDB code: 7ndp was solved by D.Cederfelt, P.Boronat, D.Dobritzsch, S.Hennig, E.A.Fitzgerald, I.J.P.Deesch, U.H.Danielson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.53 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.7, 121.1, 241.3, 90, 90, 90
R / Rfree (%) 21.2 / 24.3

Other elements in 7ndp:

The structure of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. (pdb code 7ndp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856., PDB code: 7ndp:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 7ndp

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Bromine binding site 1 out of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br302

b:160.4
occ:1.00
BR B:U8T302 0.0 160.4 1.0
C3 B:U8T302 1.9 116.4 1.0
C2 B:U8T302 2.8 109.7 1.0
C4 B:U8T302 2.8 114.3 1.0
CE C:LYS53 3.6 80.4 1.0
CD C:LYS53 4.0 75.3 1.0
OE1 C:GLN74 4.0 76.1 1.0
CE2 C:TYR183 4.0 102.2 1.0
CG C:LYS53 4.1 66.8 1.0
C1 B:U8T302 4.1 106.9 1.0
C5 B:U8T302 4.2 109.5 1.0
CB B:CYS206 4.3 93.7 1.0
CD2 C:TYR183 4.5 95.2 1.0
NZ C:LYS53 4.5 87.6 1.0
C B:U8T302 4.7 106.8 1.0
SG B:CYS206 4.9 104.2 1.0

Bromine binding site 2 out of 8 in 7ndp

Go back to Bromine Binding Sites List in 7ndp
Bromine binding site 2 out of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br301

b:146.7
occ:1.00
BR C:U8T301 0.0 146.7 1.0
C3 C:U8T301 1.9 115.8 1.0
C4 C:U8T301 2.8 116.5 1.0
C2 C:U8T301 2.9 105.7 1.0
OE1 D:GLN74 3.4 75.3 1.0
CE D:LYS53 3.5 67.0 1.0
OH D:TYR183 3.8 129.7 1.0
CB C:CYS206 3.9 104.7 1.0
SG C:CYS206 4.1 123.9 1.0
C5 C:U8T301 4.1 112.7 1.0
CE2 D:TYR183 4.2 98.3 1.0
CZ D:TYR183 4.2 110.6 1.0
CD D:LYS53 4.2 64.6 1.0
C1 C:U8T301 4.2 97.1 1.0
CG D:LYS53 4.3 57.7 1.0
NZ D:LYS53 4.5 73.0 1.0
CE D:MET133 4.5 68.3 1.0
SD D:MET133 4.5 64.2 1.0
CD D:GLN74 4.6 64.2 1.0
C C:U8T301 4.7 97.3 1.0

Bromine binding site 3 out of 8 in 7ndp

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Bromine binding site 3 out of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br303

b:110.3
occ:1.00
BR D:U8T303 0.0 110.3 1.0
C3 D:U8T303 1.9 79.4 1.0
C4 D:U8T303 2.7 66.0 1.0
C2 D:U8T303 2.9 68.7 1.0
CE E:LYS53 3.5 66.8 1.0
CD E:LYS53 3.8 59.4 1.0
CG E:LYS53 3.8 54.9 1.0
C5 D:U8T303 4.0 66.1 1.0
CE2 E:TYR183 4.1 57.4 1.0
C1 D:U8T303 4.2 71.6 1.0
CD2 E:TYR183 4.4 54.5 1.0
NZ E:LYS53 4.5 65.0 1.0
C D:U8T303 4.6 64.8 1.0
NE2 E:GLN74 4.8 69.1 1.0
CB E:LYS53 4.8 54.3 1.0

Bromine binding site 4 out of 8 in 7ndp

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Bromine binding site 4 out of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br402

b:125.7
occ:1.00
BR E:U8T402 0.0 125.7 1.0
C3 E:U8T402 1.9 119.5 1.0
C2 E:U8T402 2.9 115.4 1.0
C4 E:U8T402 2.9 108.0 1.0
O3 A:GOL303 3.2 83.3 1.0
CH2 A:TRP72 3.7 63.4 1.0
C3 A:GOL303 3.8 83.7 1.0
CD1 A:TYR183 4.1 79.5 1.0
OH E:TYR204 4.1 67.5 1.0
CE1 E:TYR204 4.2 62.5 1.0
C1 E:U8T402 4.2 97.7 1.0
C5 E:U8T402 4.3 100.6 1.0
CD2 E:TYR108 4.4 85.9 1.0
CZ2 A:TRP72 4.5 58.8 1.0
CZ E:TYR204 4.6 67.6 1.0
CZ3 A:TRP72 4.6 58.8 1.0
CG A:TYR183 4.7 72.3 1.0
CE1 A:TYR183 4.7 86.8 1.0
C E:U8T402 4.8 95.4 1.0
CG E:TYR108 4.8 67.3 1.0
CB E:TYR108 4.8 58.4 1.0
CB A:TYR183 4.8 66.8 1.0
CE2 E:TYR108 5.0 88.8 1.0

Bromine binding site 5 out of 8 in 7ndp

Go back to Bromine Binding Sites List in 7ndp
Bromine binding site 5 out of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br302

b:118.0
occ:1.00
BR G:U8T302 0.0 118.0 1.0
C3 G:U8T302 1.9 97.0 1.0
C2 G:U8T302 2.7 90.8 1.0
C4 G:U8T302 2.9 98.9 1.0
OD2 H:ASP179 3.0 50.0 1.0
CE H:LYS53 3.6 47.1 1.0
CG H:ASP179 3.9 46.9 1.0
CE2 H:TYR183 3.9 51.1 1.0
NE2 H:GLN74 3.9 58.4 1.0
C1 G:U8T302 4.0 85.0 1.0
CD H:LYS53 4.0 45.7 1.0
CB G:CYS206 4.1 63.0 1.0
CG H:LYS53 4.1 42.1 1.0
C5 G:U8T302 4.2 93.0 1.0
SG G:CYS206 4.3 75.9 1.0
NZ H:LYS53 4.5 49.5 1.0
OD1 H:ASP179 4.5 44.1 1.0
CD2 H:TYR183 4.6 45.6 1.0
SD H:MET133 4.6 54.5 1.0
OH H:TYR183 4.6 63.6 1.0
C G:U8T302 4.6 93.1 1.0
CZ H:TYR183 4.6 54.9 1.0
CB H:ASP179 4.7 50.7 1.0
CD H:GLN74 4.9 50.1 1.0

Bromine binding site 6 out of 8 in 7ndp

Go back to Bromine Binding Sites List in 7ndp
Bromine binding site 6 out of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br302

b:139.3
occ:1.00
BR H:U8T302 0.0 139.3 1.0
C3 H:U8T302 1.9 101.2 1.0
C4 H:U8T302 2.8 86.5 1.0
C2 H:U8T302 2.9 88.0 1.0
CE I:LYS53 3.5 70.0 1.0
CB H:CYS206 4.0 97.2 1.0
NE2 I:GLN74 4.1 66.5 1.0
C5 H:U8T302 4.1 87.2 1.0
OH I:TYR183 4.1 96.2 1.0
C1 H:U8T302 4.1 84.3 1.0
CD I:GLN74 4.3 60.8 1.0
SG H:CYS206 4.3 103.8 1.0
OE1 I:GLN74 4.3 64.6 1.0
CE2 I:TYR183 4.4 76.1 1.0
CD I:LYS53 4.4 65.4 1.0
CE I:MET133 4.4 65.3 1.0
NZ I:LYS53 4.4 73.7 1.0
CZ I:TYR183 4.5 86.7 1.0
CG I:LYS53 4.6 57.0 1.0
C H:U8T302 4.6 86.3 1.0
SD I:MET133 4.6 57.9 1.0

Bromine binding site 7 out of 8 in 7ndp

Go back to Bromine Binding Sites List in 7ndp
Bromine binding site 7 out of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Br301

b:153.5
occ:1.00
BR I:U8T301 0.0 153.5 1.0
C3 I:U8T301 1.9 99.9 1.0
C2 I:U8T301 2.8 87.3 1.0
C4 I:U8T301 2.8 95.7 1.0
CE J:LYS53 3.4 78.4 1.0
NE2 J:GLN74 3.7 67.0 1.0
C1 I:U8T301 4.1 77.9 1.0
CD J:LYS53 4.1 71.6 1.0
NZ J:LYS53 4.1 81.1 1.0
C5 I:U8T301 4.1 85.9 1.0
CD J:GLN74 4.2 65.5 1.0
OE1 J:GLN74 4.2 66.6 1.0
CG J:LYS53 4.4 63.2 1.0
C I:U8T301 4.6 72.2 1.0
CE J:MET133 4.7 64.3 1.0
CB I:CYS206 4.7 97.0 1.0
SD J:MET133 4.8 59.9 1.0
SG I:CYS206 4.8 121.0 1.0

Bromine binding site 8 out of 8 in 7ndp

Go back to Bromine Binding Sites List in 7ndp
Bromine binding site 8 out of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Br302

b:107.5
occ:1.00
BR J:U8T302 0.0 107.5 1.0
C3 J:U8T302 1.9 98.1 1.0
C4 J:U8T302 2.9 93.9 1.0
C2 J:U8T302 2.9 91.6 1.0
CH2 F:TRP72 3.5 54.9 1.0
OH J:TYR204 3.7 66.0 1.0
CE1 J:TYR204 3.9 59.4 1.0
CD1 F:TYR183 4.0 65.7 1.0
CZ J:TYR204 4.2 63.9 1.0
CZ3 F:TRP72 4.2 51.2 1.0
C5 J:U8T302 4.2 86.8 1.0
C1 J:U8T302 4.3 88.5 1.0
CZ2 F:TRP72 4.4 58.4 1.0
CE1 F:TYR183 4.4 72.9 1.0
CG F:TYR183 4.6 59.6 1.0
CG J:TYR108 4.8 56.4 1.0
C J:U8T302 4.8 84.3 1.0
CB F:TYR183 4.8 57.8 1.0
CD2 J:TYR108 4.9 68.5 1.0
CD1 J:TYR204 4.9 54.9 1.0
CB J:TYR108 5.0 48.8 1.0

Reference:

E.A.Fitzgerald, M.T.Butko, P.Boronat, D.Cederfelt, M.Abramsson, H.Ludviksdottir, J.E.Van Muijlwijk-Koezen, I.J.P.De Esch, D.Dobritzsch, T.Young, U.H.Danielson. Discovery of Fragments Inducing Conformational Effects in Dynamic Proteins Using A Second-Harmonic Generation Biosensor Rsc Adv 2021.
ISSN: ESSN 2046-2069
Page generated: Thu Jul 11 04:08:23 2024

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